Hi, Modeller
When I add the ligand (Allosamidin) as new residue type. I use insightII to generate the rtf file, ad add information in *.lib files. But I still get bellow error. How can I do?
Thanks!
env.libs.topology.read(file='$(LIB)/top_heav.lib') File "/home/ylwang/bin/modeller9v4/modlib/modeller/topology.py", line 23, in read return self.append(file) File "/home/ylwang/bin/modeller9v4/modlib/modeller/topology.py", line 27, in append return _modeller.mod_topology_read(self._modpt, self.__libs.modpt, file) _modeller.ModellerError: read_to_231E> CHARMM atom type is not recognized (not in RADII_LIB): 15.999
Wang Yanli wrote: > When I add the ligand (Allosamidin) as new residue type. I use > insightII to generate the rtf file, ad add information in *.lib files. > But I still get bellow error. How can I do? ... > _modeller.ModellerError: read_to_231E> CHARMM atom type is not > recognized (not in RADII_LIB): 15.999
Looks like your topology file (top_heav.lib) is invalid. The MASS lines should contain the integer atom type, the atom name, and the mass, e.g. MASS 15 CT3 12.011 defines the CT3 atom type, with a mass of 12.011 (carbon). Looks like you've added a new oxygen atom type, but have missed one of these fields, since Modeller thinks the mass is actually the atom name in the error message.
Ben Webb, Modeller Caretaker
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Modeller Caretaker -
Wang Yanli